Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets

1999 ◽  
Vol 111 (6) ◽  
pp. 2407-2413 ◽  
Author(s):  
Fu-Ming Tao
Keyword(s):  
Ab Initio ◽  
Interaction Potential ◽  
Ab Initio Calculation ◽  
Basis Sets ◽  
Bond Function

Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules

2010 ◽  
Vol 10 (3-6) ◽  
pp. 239-256
Author(s):  
Diego Paschoal ◽  
Marcello F. Costa ◽  
Georgia M.A. Junqueira ◽  
Hélio F. Dos Santos
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Polyatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Nlo Properties

scholarly journals Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

1990 ◽  
Vol 45 (2) ◽  
pp. 184-188
Author(s):  
Saiful Islam ◽  
E. H. S. Anwander ◽  
M. M. Probst ◽  
B. M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Ab Initio Calculation ◽  
Energy Surface ◽  
Pair Potential ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Dynamics Simulations ◽  
Effective Core Potentials

AbstractAn analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.

An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

1990 ◽  
Vol 43 (6) ◽  
pp. 1097 ◽  
Author(s):  
BN Figgis ◽  
PA Reynolds
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Ab Initio Calculation ◽  
Spin Transfer ◽  
Basis Sets ◽  
Simple Basis ◽  
Metal Ligand ◽  
Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

Ab initio calculation of the Σ interaction potential and vibrational levels of

2001 ◽  
Vol 339 (5-6) ◽  
pp. 427-432 ◽  
Author(s):  
M.D Halls ◽  
H.B Schlegel ◽  
M.J DeWitt ◽  
G.W.F Drake
Keyword(s):  
Ab Initio ◽  
Interaction Potential ◽  
Ab Initio Calculation ◽  
Vibrational Levels

Über Verbindungen subvalenter Hauptgruppenmetallkationen mit Dithiolaten, 5. Mitteilung. Die Kristallstruktur von (AsPh4)2[Te(S2C = C(CN)2)2] und ab initio-Berechnungen an [Te(S2C =C(CN)2)2]2- / Compounds of Subvalent Main Group Cations with Dithiolates, Part 5. Crystal Structure of (AsPh4)2[Te(S2C = C(CN)2)2] and ab initio Calculation of [Te(S2C = C(CN)2)2]2-

1992 ◽  
Vol 47 (3) ◽  
pp. 344-350 ◽  
Author(s):  
Hans-Ulrich Hummel ◽  
Thomas Fischer ◽  
Matthias Moll ◽  
Alexander Wolski ◽  
Peter Otto ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Basis Sets ◽  
Minimal Basis ◽  
Triclinic Space Group ◽  
X Ray ◽  
Valence Electrons ◽  
Core Electrons ◽  
C And N

AbstractThe crystal structure of (AsPh4)2[Te(S2C = C(CN)2)2] has been determined by X-ray diffrac tion and the electronic structure has been calculated using an effective core potential approach for core electrons of Te and minimal basis-sets for valence electrons of Te and electrons of S, C and N. Te is situated in the center of planar [Te(S2C = C(CN)2)2]2- anions and is coordinated by four sulfur atoms in a trapezoid geometry with Te -S distances of 2.463(4), 2.524(4), 2.819(4) and 2.945(3) Å. The compound crystallizes in the triclinic space group P 1̄ with a = 9.562(5), b = 11.430(6), c = 27.319(20) Å, α = 93.248(2), β = 91.06(2), γ = 112.23(4)° and Z = 2. The trapezoid geometry allows a straightforeward mixing of Te 5 s-and one 5p-orbital giving rise to the formation of sp-hybride orbitals.

scholarly journals AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3)n (n = 2-6)

2010 ◽  
Vol 8 (3) ◽  
pp. 392-396 ◽  
Author(s):  
Herudi Kandau ◽  
Hanggara Sudrajat ◽  
Andreas Napitupulu ◽  
Syahrul Khairi ◽  
Zaky Al-Fatony ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Dipole Moments ◽  
Second Order ◽  
Basis Sets ◽  
Hartree Fock ◽  
Moller Plesset ◽  
Ammonia Clusters ◽  
Hydrogen Bonded

Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order Møller-Plesset (MP2) perturbation theory. While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal, but nonzero dipole moments. The (NH3)n linear clusters are seen to be chemically softer than the corresponding cyclic ones.   Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, Møller-Plesset

Isolation of the Pyrrolizidine Alkaloid Intermedine-N-oxide from Cerinthe glabra and ab initio Calculation of its 13C NMR Shifts

2012 ◽  
Vol 67 (5) ◽  
pp. 411-416 ◽  
Author(s):  
Markus Luber ◽  
Arafa Musa ◽  
Hazem A. Kadry ◽  
Franz Bracher
Keyword(s):  
Ab Initio ◽  
13C Nmr ◽  
Ab Initio Calculation ◽  
Pyrrolizidine Alkaloid ◽  
Basis Sets ◽  
Good Accordance ◽  
Experimental Values ◽  
First Time ◽  
Nmr Signals ◽  
C Nmr

The pyrrolizidine alkaloid intermedine-N-oxide was isolated from Cerinthe glabra for the first time. Due to the questionable assignments of NMR signals of this compound in previous literature reports ab initio calculations of the 13C NMR values based on the GIAO approach, using HF and B3LYP levels of theory and the four basis sets 6-31G(d), 6-311G(d), 6-31G(d,p), and 6-311G(d,p) were performed. The assignments obtained this way are in very good accordance with the experimental values.

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